ACCESSION: MSBNK-BAFG-CSL2311096340
RECORD_TITLE: Oseltamivir; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Oseltamivir
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₆H₂₈N₂O₄
CH$EXACT_MASS: 312.2049
CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1/N=C(\C)/O)N)C(=O)OCC
CH$IUPAC: InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
CH$LINK: CAS 196618-13-0
CH$LINK: INCHIKEY VSZGPKBBMSAYNT-RRFJBIMHSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.973 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 313.2122
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0006-9300000000-287e6b75407e2c3b247a
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  43.0252 3.4 35
  51.0276 1 10
  55.0591 1.1 11
  65.0436 74.1 778
  66.0501 5 52
  67.0581 18 189
  68.0531 4.9 51
  77.042 50.6 531
  78.0375 1.2 12
  79.0566 1.3 13
  80.0523 26.4 277
  81.0596 2.1 22
  82.0673 15.5 162
  83.0556 2.4 25
  92.0517 95.1 999
  93.0577 47.7 501
  94.029 1.1 11
  94.0667 54.7 574
  95.05 1.8 18
  106.0642 1.7 17
  108.0447 2.9 30
  108.0682 1.8 18
  109.0528 2.2 23
  109.0761 13.7 143
  110.0367 1.2 12
  110.0595 6.9 72
  111.0387 1.3 13
  119.0603 7 73
  120.0449 84.4 886
  137.0461 7.1 74
  137.0711 6.1 64
  138.0544 9.3 97
  166.0853 1.9 19
//